data_AO7 # _chem_comp.id AO7 _chem_comp.name "4-oxo-4H-1-benzopyran-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPOXY)-,(1A,2A,3B,5Z,7E)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-20 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 190.152 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AO7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5WHO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal AO7 C11 C1 C 0 1 N N N 85.436 35.778 67.858 2.831 0.316 0.072 C11 AO7 1 AO7 C01 C2 C 0 1 Y N N 84.879 40.278 65.430 -1.667 1.870 -0.059 C01 AO7 2 AO7 C02 C3 C 0 1 Y N N 84.253 41.509 65.190 -3.020 1.666 0.103 C02 AO7 3 AO7 C03 C4 C 0 1 Y N N 83.100 41.874 65.897 -3.539 0.382 0.204 C03 AO7 4 AO7 C04 C5 C 0 1 Y N N 82.591 40.994 66.842 -2.710 -0.705 0.148 C04 AO7 5 AO7 C05 C6 C 0 1 Y N N 83.204 39.747 67.102 -1.339 -0.517 -0.012 C05 AO7 6 AO7 C06 C7 C 0 1 Y N N 84.327 39.426 66.391 -0.805 0.779 -0.122 C06 AO7 7 AO7 C07 C8 C 0 1 N N N 82.657 38.809 68.111 -0.404 -1.659 -0.064 C07 AO7 8 AO7 C08 C9 C 0 1 N N N 83.209 37.453 68.034 1.027 -1.328 0.054 C08 AO7 9 AO7 C09 C10 C 0 1 N N N 84.364 37.218 67.370 1.396 -0.029 -0.062 C09 AO7 10 AO7 O10 O1 O 0 1 N N N 84.972 38.189 66.620 0.518 0.957 -0.293 O10 AO7 11 AO7 O12 O2 O 0 1 N N N 85.101 34.797 67.177 3.648 -0.557 0.282 O12 AO7 12 AO7 O13 O3 O 0 1 N N N 86.228 36.017 68.704 3.229 1.598 -0.044 O13 AO7 13 AO7 O14 O4 O 0 1 N N N 81.832 39.132 68.933 -0.792 -2.806 -0.196 O14 AO7 14 AO7 H011 H1 H 0 0 N N N 85.767 39.994 64.885 -1.277 2.873 -0.141 H011 AO7 15 AO7 H021 H2 H 0 0 N N N 84.664 42.183 64.453 -3.686 2.515 0.153 H021 AO7 16 AO7 H031 H3 H 0 0 N N N 82.617 42.822 65.710 -4.602 0.241 0.327 H031 AO7 17 AO7 H041 H4 H 0 0 N N N 81.704 41.269 67.393 -3.117 -1.702 0.227 H041 AO7 18 AO7 H081 H5 H 0 0 N N N 82.689 36.635 68.511 1.762 -2.100 0.229 H081 AO7 19 AO7 H3 H8 H 0 1 N N N 86.731 35.235 68.898 4.176 1.773 0.047 H3 AO7 20 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal AO7 C11 O12 DOUB N N 1 AO7 C11 O13 SING N N 2 AO7 C01 C02 DOUB Y N 3 AO7 C01 C06 SING Y N 4 AO7 C02 C03 SING Y N 5 AO7 C03 C04 DOUB Y N 6 AO7 C04 C05 SING Y N 7 AO7 C05 C06 DOUB Y N 8 AO7 C05 C07 SING N N 9 AO7 C06 O10 SING N N 10 AO7 C07 C08 SING N N 11 AO7 C07 O14 DOUB N N 12 AO7 C08 C09 DOUB N N 13 AO7 C09 O10 SING N N 14 AO7 C09 C11 SING N N 15 AO7 C01 H011 SING N N 16 AO7 C02 H021 SING N N 17 AO7 C03 H031 SING N N 18 AO7 C04 H041 SING N N 19 AO7 C08 H081 SING N N 20 AO7 O13 H3 SING N N 21 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor AO7 SMILES ACDLabs 12.01 "C(=O)(O)C2=CC(c1ccccc1O2)=O" AO7 InChI InChI 1.03 "InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)" AO7 InChIKey InChI 1.03 RVMGXWBCQGAWBR-UHFFFAOYSA-N AO7 SMILES_CANONICAL CACTVS 3.385 "OC(=O)C1=CC(=O)c2ccccc2O1" AO7 SMILES CACTVS 3.385 "OC(=O)C1=CC(=O)c2ccccc2O1" AO7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)C=C(O2)C(=O)O" AO7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)C=C(O2)C(=O)O" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier AO7 "SYSTEMATIC NAME" ACDLabs 12.01 "4-oxo-4H-1-benzopyran-2-carboxylic acid" AO7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-oxidanylidenechromene-2-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AO7 "Create component" 2017-07-20 RCSB AO7 "Initial release" 2018-09-19 RCSB AO7 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AO7 _pdbx_chem_comp_synonyms.name "9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPOXY)-,(1A,2A,3B,5Z,7E)" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##